Investigation of the electronic structures of pure and tin-doped In2O3

The electronic structures of the sesquioxide In2O3 and Sn-doped In2O3 are e xamined both self-consistently within the ab initio local density functiona l theory and using the non self-consistent extended Huckel method. A direct band gap and a wide dispersion of the bottom of the conduction band are ob tained in the non-doped case. In the doped case, a narrow, half-filled band assigned to Sn is found at the bottom of the conduction band, in agreement with the metallic and transparent characteristics observed experimentally. (C) 2001 Academie des sciences / Editions scientifiques et medicales Elsev ier SAS.